4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one

C21H23N3O2S2 — CID 2997866

IUPAC4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C21H23N3O2S2/c25-18(16-7-2-1-3-8-16)10-5-14-28-21-23-22-20(19-11-6-13-27-19)24(21)15-17-9-4-12-26-17/h1-3,6-8,11,13,17H,4-5,9-10,12,14-15H2
InChIKeyNSHVQHVKKXWTAE-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.94
Rot. Bonds9

About 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one

4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (PubChem CID 2997866) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
PubChem CID2997866
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C21H23N3O2S2/c25-18(16-7-2-1-3-8-16)10-5-14-28-21-23-22-20(19-11-6-13-27-19)24(21)15-17-9-4-12-26-17/h1-3,6-8,11,13,17H,4-5,9-10,12,14-15H2
InChIKeyNSHVQHVKKXWTAE-UHFFFAOYSA-N
XLogP4.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
3-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 2997978
3,3-Dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 4963286
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1192946
2-oxo-2-phenylethyl {[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1538766
2-[(4-Cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 16294026
4-[[4-(Oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16251429
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 949675
2-{[4-(2-methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 2194556
1-(4-Bromophenyl)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 2531011

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (CID 2997866) is 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is O=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
The InChIKey is NSHVQHVKKXWTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-18(16-7-2-1-3-8-16)10-5-14-28-21-23-22-20(19-11-6-13-27-19)24(21)15-17-9-4-12-26-17/h1-3,6-8,11,13,17H,4-5,9-10,12,14-15H2.
What are the key properties of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one has a molecular weight of 413.57 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 2997866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).